Determining the crystal structures of biomolecules containing metal ions, such as metalloproteins, can be problematic. The X-rays used in the techniques can damage the metals’ surroundings, altering the molecules’ structure.

Kirill Gokhberg and coworkers at Germany’s Heidelberg University have now teased apart the mechanism behind such radiation damage using computational methods. Their findings suggest that even fast X-ray methods could distort biomolecules.